[(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate

C104H145N2O17P — CID 87582708

IUPAC[(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
SMILESC=CCO[C@H]1O[C@H](C(O)[C@@H]2O[C@H](C(O)Cc3ccccc3)[C@](O)(P(=O)(OCc3ccccc3)OCc3ccccc3)[C@@](O)(Cc3ccccc3)[C@@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@](O)(Cc2ccccc2)[C@@](O)(Cc2ccccc2)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C104H145N2O17P/c1-5-9-12-15-18-21-24-27-51-68-88(118-78-85-62-45-34-46-63-85)73-91(108)106-97-100(117-71-8-4)123-99(103(114,77-84-60-43-33-44-61-84)101(97,112)75-82-56-39-31-40-57-82)94(111)95-96(105-92(109)74-89(69-52-28-25-22-19-16-13-10-6-2)121-93(110)70-53-29-26-23-20-17-14-11-7-3)102(113,76-83-58-41-32-42-59-83)104(115,98(122-95)90(107)72-81-54-37-30-38-55-81)124(116,119-79-86-64-47-35-48-65-86)120-80-87-66-49-36-50-67-87/h8,30-50,54-67,88-90,94-100,107,111-115H,4-7,9-29,51-53,68-80H2,1-3H3,(H,105,109)(H,106,108)/t88-,89-,90?,94?,95+,96-,97-,98-,99-,100+,101-,102-,103-,104+/m1/s1
InChIKeyMIYQNCXRBMWEDR-QKEGEDSFSA-N
MW1726.28 g/mol
LogP19.89
Rot. Bonds61

About [(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate

[(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (PubChem CID 87582708) has the molecular formula C104H145N2O17P and a molecular weight of 1726.28 g/mol. Its IUPAC name is [(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate.

Molecular Properties

Compound Name[(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
PubChem CID87582708
Molecular FormulaC104H145N2O17P
Molecular Weight1726.28 g/mol
Exact Mass1725.03
IUPAC Name[(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
SMILESC=CCO[C@H]1O[C@H](C(O)[C@@H]2O[C@H](C(O)Cc3ccccc3)[C@](O)(P(=O)(OCc3ccccc3)OCc3ccccc3)[C@@](O)(Cc3ccccc3)[C@@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@](O)(Cc2ccccc2)[C@@](O)(Cc2ccccc2)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C104H145N2O17P/c1-5-9-12-15-18-21-24-27-51-68-88(118-78-85-62-45-34-46-63-85)73-91(108)106-97-100(117-71-8-4)123-99(103(114,77-84-60-43-33-44-61-84)101(97,112)75-82-56-39-31-40-57-82)94(111)95-96(105-92(109)74-89(69-52-28-25-22-19-16-13-10-6-2)121-93(110)70-53-29-26-23-20-17-14-11-7-3)102(113,76-83-58-41-32-42-59-83)104(115,98(122-95)90(107)72-81-54-37-30-38-55-81)124(116,119-79-86-64-47-35-48-65-86)120-80-87-66-49-36-50-67-87/h8,30-50,54-67,88-90,94-100,107,111-115H,4-7,9-29,51-53,68-80H2,1-3H3,(H,105,109)(H,106,108)/t88-,89-,90?,94?,95+,96-,97-,98-,99-,100+,101-,102-,103-,104+/m1/s1
InChIKeyMIYQNCXRBMWEDR-QKEGEDSFSA-N
XLogP19.89
TPSA278.33 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds61
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001726.28
LogP ≤ 519.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-1-[[2-[[3,4-bis(phenylmethoxy)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-5-[methyl(phenylmethoxy)phosphoryl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 59392601
[(4aR,6S,7R,8R,8aS)-2,2-dimethyl-7-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114798
[(2R,3S,4R,5R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15114803
[(2R,3S,4R,5R,6S)-2-[[(2R,3R,4R,5S,6R)-3-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-5-hydroxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoyl]amino]oxan-4-yl] (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoate
CID 11469035
N-[(2S,3S,4R,5R,6R)-5-benzyl-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide
CID 66878408
[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6R)-3,6-bis(phenylmethoxy)-4-prop-2-enoxy-5-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]methoxy]-5-hydroxy-6-(phenylmethoxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 87368867
(3R)-N-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
CID 11182019
2,2,2-trichloroethyl N-[2-[[3,4-bis(phenylmethoxy)-5-(3-phenylmethoxytetradecanoylamino)-6-prop-2-enoxyoxan-2-yl]methoxy]-5-bis(phenylmethoxy)phosphoryloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 162976944
[(2R,3S,4R,5R,6S)-2-[[(2R,4aR,6R,7R,8R,8aS)-7-amino-2-phenyl-8-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-3-phenylmethoxy-6-prop-2-enoxy-5-[[(3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoyl]amino]oxan-4-yl] (3R)-3-[[4-(trifluoromethyl)phenyl]methoxy]tetradecanoate
CID 11297915
[(3R)-1-[[4-diphenoxyphosphoryloxy-1-oxo-1-[5-[1-[[(3R)-3-phenylmethoxytetradecanoyl]amino]hept-6-enylamino]pentoxy]butan-2-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
CID 142656141
[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6S)-3,4-bis(phenylmethoxy)-5-[[(3R)-3-phenylmethoxyoctadecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)-5-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]methyl prop-2-enyl carbonate
CID 23628790
(3R)-N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxy-2-prop-2-enoxyoxan-3-yl]-3-[[4-(trifluoromethyl)phenyl]methoxy]octadecanamide
CID 23628539

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?
The IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (CID 87582708) is [(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate.
What is the SMILES notation for [(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?
The canonical SMILES for [(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is C=CCO[C@H]1O[C@H](C(O)[C@@H]2O[C@H](C(O)Cc3ccccc3)[C@](O)(P(=O)(OCc3ccccc3)OCc3ccccc3)[C@@](O)(Cc3ccccc3)[C@@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@](O)(Cc2ccccc2)[C@@](O)(Cc2ccccc2)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of [(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?
The InChIKey is MIYQNCXRBMWEDR-QKEGEDSFSA-N. The full InChI is InChI=1S/C104H145N2O17P/c1-5-9-12-15-18-21-24-27-51-68-88(118-78-85-62-45-34-46-63-85)73-91(108)106-97-100(117-71-8-4)123-99(103(114,77-84-60-43-33-44-61-84)101(97,112)75-82-56-39-31-40-57-82)94(111)95-96(105-92(109)74-89(69-52-28-25-22-19-16-13-10-6-2)121-93(110)70-53-29-26-23-20-17-14-11-7-3)102(113,76-83-58-41-32-42-59-83)104(115,98(122-95)90(107)72-81-54-37-30-38-55-81)124(116,119-79-86-64-47-35-48-65-86)120-80-87-66-49-36-50-67-87/h8,30-50,54-67,88-90,94-100,107,111-115H,4-7,9-29,51-53,68-80H2,1-3H3,(H,105,109)(H,106,108)/t88-,89-,90?,94?,95+,96-,97-,98-,99-,100+,101-,102-,103-,104+/m1/s1.
What are the key properties of [(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?
[(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate has a molecular weight of 1726.28 g/mol, XLogP of 19.89, 61 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[(2R,3R,4R,5S,6R)-4-benzyl-5-bis(phenylmethoxy)phosphoryl-2-[[(2R,3R,4R,5S,6S)-3,4-dibenzyl-3,4-dihydroxy-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-2-yl]-hydroxymethyl]-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)oxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is sourced from PubChem (CID 87582708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).